From hayden@chemcomp.com Tue Jul 16 01:14:29 1996 Received: from smtp.total.net for hayden@chemcomp.com by www.ccl.net (8.7.5/950822.1) id XAA07292; Mon, 15 Jul 1996 23:27:38 -0400 (EDT) Received: from LOCALNAME (ppp-06a02.mtl.total.net [205.236.85.48]) by smtp.total.net (8.7.5/8.7.3) with SMTP id XAA03841; Mon, 15 Jul 1996 23:27:27 -0400 (EDT) Message-ID: <31EB3841.2595@chemcomp.com> Date: Mon, 15 Jul 1996 23:35:45 -0700 From: William Hayden Organization: Chemical Computing Group X-Mailer: Mozilla 2.02E-KIT (Win16; U) MIME-Version: 1.0 To: chemistry@www.ccl.net CC: hayden@chemcomp.com Subject: Computational Chemistry Research for Product Development & Marketing X-URL: http://www.ccl.net/ccl/welcome.html Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit We are currently developing molecular modeling software aimed primarily at users of SGI & Sun. In order to fine tune our efforts and to gain a better understanding of the market dynamics we are conducting a telephone survey of computational chemists. The survey covers such areas as: strengths & weaknesses of software presently used, primary areas of focus (Proteins, small molecules, Qsar, Homology, etc), feelings towards trends in industry, key journals you reference, etc. We would appreciate anyone interested in participating in the survey to contact us at: hayden@chemcomp.com Please leave us: - your name, - firm/institution, - phone number and - best time to reach you. Thank you very much for your assistance. Bill Hayden Chemical Computing Group From owner-chemistry@ccl.net Tue Jul 16 06:14:22 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA08761; Tue, 16 Jul 1996 06:03:44 -0400 (EDT) Received: from hrz-sun1 for gdanitz@hrz.uni-kassel.de by bedrock.ccl.net (8.7.5/950822.1) id GAA28190; Tue, 16 Jul 1996 06:03:41 -0400 (EDT) Received: from hrz-serv1.hrz.uni-kassel.de by hrz-sun1 (SMI-8.6/SMI-4.1) id MAA11732; Tue, 16 Jul 1996 12:03:28 +0200 Received: by hrz-serv1.hrz.uni-kassel.de (AIX 3.2/UCB 5.64/HRZ-GhK/HRZ-SERV1/pm) id AA59587; Tue, 16 Jul 1996 12:03:33 +0200 From: gdanitz@hrz.uni-kassel.de (Robert Gdanitz) Message-Id: <9607161003.AA59587@hrz-serv1.hrz.uni-kassel.de> Subject: Partridge's 17s10p basis set for Be wanted! To: chemistry@ccl.net (Computational Chemistry List) Date: Tue, 16 Jul 1996 12:03:33 +0200 (MES) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Collegues, I'm desperately looking for Partridge's (J. Chem. Phys. 90 (1989) 104) 17s10p gaussian basis set optimized for Be in the triplett P state. I would appreciate it, if somebody who has a copy would send it to me. I would also be interested in the He (3P) 11s9p and the Li (2P) 14s10p set, and in general rather large gaussian basis sets for He, Li and Be where all exponents have been optimized seperately. Thank you in advance! Regards, Robert Gdanitz -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4556 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From owner-chemistry@ccl.net Tue Jul 16 08:14:24 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id IAA09077; Tue, 16 Jul 1996 08:02:17 -0400 (EDT) Received: from smaug.physics.mun.ca for uli@smaug.physics.mun.ca by bedrock.ccl.net (8.7.5/950822.1) id IAA29210; Tue, 16 Jul 1996 08:02:14 -0400 (EDT) Received: by smaug.physics.mun.ca (940816.SGI.8.6.9/911001.SGI) id JAA14226; Tue, 16 Jul 1996 09:32:06 -0230 Date: Tue, 16 Jul 1996 09:32:06 -0230 (NDT) From: Uli Salzner To: ccl Subject: IPs of organic compounds Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, thanks to everyone who replied. I got references to mainly three books: K. Kimura et al., Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, Halsted, NY, 1981 D. W. Turner et al., Molecular Photoelectron Spectroscopy, Wiley-Interscience, NY, 1970 S. Lias, et al., Gas Phase and Ion and Neutral Thermochemistry, J. Phys. Chem. Ref. Data, 1988, 17, Suppl. 1 Furthermore the Beilstein Electronic Data Base and a book by Robin were mentioned. Ulrike Salzner Department of Chemistry Memorial University of Newfoundland St. Johns, NF A1B 2N5 Canada Tel.: (709) 737-2151 Email:uli@smaugs.physics.mun.ca From guillem@gauss.uib.es Tue Jul 16 09:14:25 1996 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.7.5/950822.1) id IAA09239; Tue, 16 Jul 1996 08:40:00 -0400 (EDT) Received: by gauss.uib.es; id AA23023; Tue, 16 Jul 1996 14:39:48 +0100 Sender: guillem@gauss.uib.es Message-Id: <31EB9BA3.167E@gauss.uib.es> Date: Tue, 16 Jul 1996 14:39:47 +0100 From: "Guillem A. Sunyer" Organization: Departament de Quimica, Universitat de les Illes Balears X-Mailer: Mozilla 2.0 (X11; I; OSF1 V3.2 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: AM1/NBO problem on G92. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I am trying to perform a normal NBO analysis on an AM1 optimized geometry by using Gaussian-92 package (that includes the G92NBO 3.1 code). The AM1 calculation runs nicely on G92. However, when I try to do the NBO analysis with the following input: %Mem=6000000 %Chk=int1b2-nbo # AM1 SCF=DIRECT test Geom=Checkpoint Pop=NBORead Guess=Read Density=SCF NBO calculation. 0 1 $NBO RESONANCE $END The program stops with the following NBO warning: "An eigenvalue of the weighted PRE-NAO overlap matrix of -0.32692 has been found, which is lower than the allowed threshold of 0.00000. This is probably caused by either an error in the data given to the analysis program or by numerical problems caused by near linear dependencies among the basis functions." All the NBO analysis that I have performed with several ab inito basis set have been succesfully done. However, this problem always appears when semiempirical AM1 & NBO analysis are done with G92. Any help will be most welcome. Guillermo PS Although this one should be the logical solution, I cannot run NBO analysis on AMPAC 5.0 because our version does not handle NBO code... -- Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From ars@ari.net Tue Jul 16 13:14:27 1996 Received: from mtolympus.ari.net for ars@ari.net by www.ccl.net (8.7.5/950822.1) id MAA10640; Tue, 16 Jul 1996 12:43:00 -0400 (EDT) Received: from jpairkh.ari.net (jparikh.ari.net [198.69.194.118]) by mtolympus.ari.net (8.6.12/09161995) with SMTP id MAA28326 for ; Tue, 16 Jul 1996 12:42:25 -0400 Date: Tue, 16 Jul 1996 12:42:25 -0400 Message-Id: <199607161642.MAA28326@mtolympus.ari.net> X-Sender: ars@mtolympus.ari.net X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: arsoftware Subject: HSC Chemistry for Windows, TAPP and Kinetics Software Dear Chemists, AHSystems is the new reseller for the following chemistry related software: (1) HSC Chmemistry for windows (previously sold by ARSoftware), (2) Kinetics for windows, (3) TAPP for Window and Macintosh (4) TEP (Thermo-Equilibrium Program) (5) Hyperchem If you have any questions please do not hesitate to contact me at 301-352-0896. Thank you. John ______________________________________ John Parikh AHSystems 5401 Lakeford Lane, Suite L-1 Bowie, MD 20720 (301) 352-0896 Voice E-Mail jparikh@ari.net From jkl@ccl.net Tue Jul 16 15:14:34 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA11342; Tue, 16 Jul 1996 14:35:33 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.5/950822.1) id OAA08413; Tue, 16 Jul 1996 14:35:29 -0400 (EDT) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id OAA22974; Tue, 16 Jul 1996 14:35:30 -0400 Date: Tue, 16 Jul 1996 14:35:30 -0400 Message-Id: <199607161835.OAA22974@krakow.ccl.net> To: chemistry@www.ccl.net Subject: From your coordinator with love Cc: jkl@ccl.net, djh@ccl.net, alanc@ccl.net Dear Netters, This is your extremely silent coordinator speaking... First the bad news... I am leaving for over a month for business/pleasure to Europe, starting yesterday. Yes, in practical terms, I AM NOT HERE NOW, SO PLEASE DO NOT SEND ME E-MAIL, send it to chemistry-request@www.ccl.net. I will only occassionally have a chance to check my mailbox over a slow modem from my laptop. So please send all correspondence about CCL to CHEMISTRY-REQUEST@www.ccl.net. And yes, I have a lot of undone business, some of your e-mail unanswered, etc., etc., but I work 16 hours a day for the last several months (we have several important priorities here in the Center, and I am luckily/unluckily involved), and I simply have to stop at 3am or after, when my circuits do not work... So, please have some understanding... I know you are good people... I will be back the very end of August. In the meantime, some people will be helping with managing CCL, to the extent they can... Please, again, try to be patient, since the alternative would be to close the list. The prime "care-taker" is my underpaid student assistant: Alan Chalker: alanc@ccl.net. But he cannot be here full time, so please execise compation... The GOOD NEWS now... The CCL received the support from NSF. I am really grateful for it, and for the good marks the list got from most reviewers. While the support is smaller than I wish it was, we all understand the difficult times, budget cuts, and the priorities of NSF, which are not necessarily to fund projects like that (it so happens, nobody wants to fund projectes like that). So we are all very lucky, since, otherwise I would have to shut down the list. I will elaborate on this when I am back, but this means, we have to find ways, to make list self supporting within a 3 years period. It also means that to satisfy myself, yourself, and the funding agency, I will have to improve the list. When I am back, I will tell you about my priorities with the amount of resources I have, and will solicit your comments. Thanks for you continuing support and occassional reprimends... Yours Coordinator, Jan Labanowski, jkl@ccl.net From nagle@tammy.harvard.edu Tue Jul 16 16:14:28 1996 Received: from tammy.harvard.edu for nagle@tammy.harvard.edu by www.ccl.net (8.7.5/950822.1) id QAA11858; Tue, 16 Jul 1996 16:06:25 -0400 (EDT) Received: from localhost.harvard.edu by tammy.harvard.edu (5.64/10.0) id AA23412; Tue, 16 Jul 96 15:45:47 -0400 Message-Id: <9607161945.AA23412@tammy.harvard.edu> To: chemistry@www.ccl.net Subject: CHARMM distributions Date: Tue, 16 Jul 96 15:45:46 -0400 From: "Robert J. Nagle" Recently we announced the availability of a binary distribution of CHARMM for OS/2 platforms. To keep life simple for academic distribution, we are reverting to our earlier practice of distributing CHARMM source only. And, of course, only to researchers at not-for-profit institutions who execute a license agreement with Harvard University. Commercial distribution of CHARMm is handled solely through Molecular Simulations Inc. For complete details on the latest versions of CHARMM and the supported platforms, consult the CHARMM home page at http://yuri.harvard.edu/charmm/charmm.html RN ------------------------------------------------------------------------------- Robert J. Nagle nagle@tammy.harvard.edu Dept. of Chemistry, M/S 223, Harvard University (617) 495-0787 12 Oxford Street, Cambridge, MA 02138, USA From Steve.Bowlus@sandoz.com Tue Jul 16 20:14:30 1996 Received: from gatekeeper.sandoz.att.nl for Steve.Bowlus@sandoz.com by www.ccl.net (8.7.5/950822.1) id TAA12812; Tue, 16 Jul 1996 19:37:38 -0400 (EDT) From: Received: by gatekeeper.sandoz.att.nl; id AA05785; Wed, 17 Jul 1996 01:36:59 +0200 X400-Originator: Steve.Bowlus@sandoz.com X400-Recipients: CHEMISTRY@www.ccl.net X400-Mts-Identifier: [/PRMD=SANDOZ/ADMD=400NET/C=CH/;0034700002034666000002] X400-Content-Type: P2-1988 (22) Message-Id: <0034700002034666000002*@MHS> To: Subject: Summary: UV-Vis spectral simulations Date: Wed, 17 Jul 1996 01:38:51 +0200 Original query: >An associate has asked me to find out what software may be available for >simulation or computation of UV-visible spectra, given only a structure. He is >interested in calculating absorption maxima (transition frequencies), >extinction coefficients, and (if possible) envelope shapes. > >From Zerner's discussion of INDO/S in Volume 2 of "Reviews in Computational >Chemistry," most, if not all, of this can be calculated at the semi-empirical >level. Has this capability been included in a reasonably easy-to-use package >which would require minimal post-processing to obtain results interpretable by >us computationally challenged types? I have received a number of replies. Several commercial packages have the capability to do the computation of the frequencies and oscillator strengths (related to relative values of the extinction coefficient). Users of some of the packages also replied reporting their good experience. Most packages feature some sort of interface to the ZINDO program (INDO/S), with additional semi-empirical or _ab initio_ methods available. . .consult your sales rep. Packages mentioned include Spartan, Hyperchem, CAChe WorkSystem; MSI weighed in with a ZINDO interface. Comments from the users: >>Ernest Chamot (echamot@xnet.com): ZINDO (with the INDO/S parameters) does indeed calculate all you need to construct a normal looking UV-visible spectrum including frequencies and extinction coefficients. For ease of use, I highly recommend the implementation of ZINDO in the CAChe WorkSystem (a commercial package from Oxford Molecular): just draw the molecule, and then either select CI calculation from a ZINDO dialog box (if you want to do things manually) or choose UV-vis spectra/excitation energy from the standard procedures provided in their molecular spreadsheet, ProjectLeader. The only "post processing" is that when you visualize the molecule you will also have the option of displaying the calculated UV spectrum. (You will also be able to click on an absorbance in the spectrum to see the part of the molecule involved with that transition highlighted.) The "envelope shape" calculation is fairly simple, though. It just assumes a normal "peak width" (which you can vary if you wish.) So far as ZINDO's accuracy in reproducing experimental UV-vis spectra, it can do very well with transition metal complexes (which it was specifically parameterized for) and is pretty good for many organic systems with extended conjugation, but it sometimes does poorly with systems containing nonbonded electron pairs. (This makes it especially important that you validate your calculations against some related systems, and you may need to calibrate frequencies or just focus on differences rather than absolute frequencies.) >>Edgardo Garcia (garciae@guarany.cpd.unb.br): We have Hyperchem 4.0 and it calculates the UV (frequencies) and IR spectra and normal mode animation, by some semi-empirical methods, also it's VERY easy to use. It's only weakness is the limited output control. I guess a program called Cache also does this sort of thing and it's easy to use. >>Brian Williams (williams@pinebox.bucknell.edu): I am also new to comp chem, but have found the Hyperchem package a reasonable way to get at UV-visible spectra. I am running this on a 120 Pentium, as as long as you are not in a big hurry, or have a system with too many atoms, I find I can generally get useful info to compare with experimental data. If you have a workstation, you could probably do things much faster on larger systems. There was one package I had not heard of -- StrukEd (also a Lite version) for which contact information: StrukEd-Lite is available from: Umschau Verlag POB 1247 D-58207 Schwerte (Germany) Fax +49-2304-83271 Phone -81854 (StrukEd is not expensive, DEMO version is available for approx. 20.-DM) For more details you can see the WWW information http://ibm530.chemie.uni-halle.de/usr.www.software.htm cmrag@mlucom.urz.uni-halle.de And finally, Chemical Concepts (contact koernig@cc.vchgroup.de) has a PC package called SpecTool -- This does the wavelength calculation by the group contribution/additive method.